[6-[4-(2-amino-7H-purin-6-yl)-2-methylpiperazin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone

C20H25N9O — CID 10024370

IUPAC[6-[4-(2-amino-7H-purin-6-yl)-2-methylpiperazin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESCC1CN(c2nc(N)nc3nc[nH]c23)CCN1c1ccc(C(=O)N2CCCC2)cn1
InChIInChI=1S/C20H25N9O/c1-13-11-28(18-16-17(24-12-23-16)25-20(21)26-18)8-9-29(13)15-5-4-14(10-22-15)19(30)27-6-2-3-7-27/h4-5,10,12-13H,2-3,6-9,11H2,1H3,(H3,21,23,24,25,26)
InChIKeyOFCGMGXWFGGBLY-UHFFFAOYSA-N
MW407.48 g/mol
LogP1.28
Rot. Bonds3

About [6-[4-(2-amino-7H-purin-6-yl)-2-methylpiperazin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone

[6-[4-(2-amino-7H-purin-6-yl)-2-methylpiperazin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone (PubChem CID 10024370) has the molecular formula C20H25N9O and a molecular weight of 407.48 g/mol. Its IUPAC name is [6-[4-(2-amino-7H-purin-6-yl)-2-methylpiperazin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[6-[4-(2-amino-7H-purin-6-yl)-2-methylpiperazin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
PubChem CID10024370
Molecular FormulaC20H25N9O
Molecular Weight407.48 g/mol
Exact Mass407.22
IUPAC Name[6-[4-(2-amino-7H-purin-6-yl)-2-methylpiperazin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESCC1CN(c2nc(N)nc3nc[nH]c23)CCN1c1ccc(C(=O)N2CCCC2)cn1
InChIInChI=1S/C20H25N9O/c1-13-11-28(18-16-17(24-12-23-16)25-20(21)26-18)8-9-29(13)15-5-4-14(10-22-15)19(30)27-6-2-3-7-27/h4-5,10,12-13H,2-3,6-9,11H2,1H3,(H3,21,23,24,25,26)
InChIKeyOFCGMGXWFGGBLY-UHFFFAOYSA-N
XLogP1.28
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[4-(2-amino-7H-purin-6-yl)-2-methylpiperazin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [6-[4-(2-amino-7H-purin-6-yl)-2-methylpiperazin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone (CID 10024370) is [6-[4-(2-amino-7H-purin-6-yl)-2-methylpiperazin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [6-[4-(2-amino-7H-purin-6-yl)-2-methylpiperazin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [6-[4-(2-amino-7H-purin-6-yl)-2-methylpiperazin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone is CC1CN(c2nc(N)nc3nc[nH]c23)CCN1c1ccc(C(=O)N2CCCC2)cn1.
What is the InChIKey of [6-[4-(2-amino-7H-purin-6-yl)-2-methylpiperazin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The InChIKey is OFCGMGXWFGGBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N9O/c1-13-11-28(18-16-17(24-12-23-16)25-20(21)26-18)8-9-29(13)15-5-4-14(10-22-15)19(30)27-6-2-3-7-27/h4-5,10,12-13H,2-3,6-9,11H2,1H3,(H3,21,23,24,25,26).
What are the key properties of [6-[4-(2-amino-7H-purin-6-yl)-2-methylpiperazin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
[6-[4-(2-amino-7H-purin-6-yl)-2-methylpiperazin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone has a molecular weight of 407.48 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(2-amino-7H-purin-6-yl)-2-methylpiperazin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 10024370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).